2-methyl-3-phenylmethoxycarbonylheptanoic acid

C16H22O4 — CID 140595868

IUPAC2-methyl-3-phenylmethoxycarbonylheptanoic acid
SMILESCCCCC(C(=O)OCc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C16H22O4/c1-3-4-10-14(12(2)15(17)18)16(19)20-11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,17,18)
InChIKeyOPVDMFLYOAOYQB-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.26
Rot. Bonds8

About 2-methyl-3-phenylmethoxycarbonylheptanoic acid

2-methyl-3-phenylmethoxycarbonylheptanoic acid (PubChem CID 140595868) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-methyl-3-phenylmethoxycarbonylheptanoic acid.

Molecular Properties

Compound Name2-methyl-3-phenylmethoxycarbonylheptanoic acid
PubChem CID140595868
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-methyl-3-phenylmethoxycarbonylheptanoic acid
SMILESCCCCC(C(=O)OCc1ccccc1)C(C)C(=O)O
InChIInChI=1S/C16H22O4/c1-3-4-10-14(12(2)15(17)18)16(19)20-11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,17,18)
InChIKeyOPVDMFLYOAOYQB-UHFFFAOYSA-N
XLogP3.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-butylhexanoate
CID 175287311
4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
CID 175438683
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
(2R)-2-[(1S)-1-(phenylmethoxycarbonylamino)ethyl]hexanoic acid
CID 90326409
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
benzyl (3S)-3-amino-2-hydroxyheptanoate
CID 56995658
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid
CID 56615975
benzyl 2-decyldodecanoate
CID 129279401
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
[(2R)-1-oxo-1-phenylmethoxypentan-2-yl]azanium
CID 7350020
benzyl (2S,3R)-2-methyl-3-triethylsilyloxyoctanoate
CID 11337930
benzyl 2-hydroxydecanoate
CID 139390218

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenylmethoxycarbonylheptanoic acid?
The IUPAC name of 2-methyl-3-phenylmethoxycarbonylheptanoic acid (CID 140595868) is 2-methyl-3-phenylmethoxycarbonylheptanoic acid.
What is the SMILES notation for 2-methyl-3-phenylmethoxycarbonylheptanoic acid?
The canonical SMILES for 2-methyl-3-phenylmethoxycarbonylheptanoic acid is CCCCC(C(=O)OCc1ccccc1)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-phenylmethoxycarbonylheptanoic acid?
The InChIKey is OPVDMFLYOAOYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-4-10-14(12(2)15(17)18)16(19)20-11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,17,18).
What are the key properties of 2-methyl-3-phenylmethoxycarbonylheptanoic acid?
2-methyl-3-phenylmethoxycarbonylheptanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenylmethoxycarbonylheptanoic acid is sourced from PubChem (CID 140595868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).